Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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S-a-S-b-S synonyms



Graphical representations:

S-a-S-b-S image

View large 3D structure

Molecular Formula: C33 H40 O12

Natural Isotopic Abundance Mass: 628.6635

Mono-Isotopic Molecular Masses:

  • C12N14: 628.2519767492
  • C13N14: 661.3626863966
  • C12N15: 628.2519767492
  • C13N15: 661.3626863966

InChI String: InChI=1S/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3/t29-,30+/m0/s1

Canonical and Isomeric SMILES: CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC

Lignin abbreviation

PubChem Substance (SID):   111678034
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 266
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,